(E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H21F2N5O — CID 122324349

IUPAC(E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESCCNc1cc(Nc2ccc(NC(=O)/C=C/c3cc(F)ccc3F)cc2)nc(C)n1
InChIInChI=1S/C22H21F2N5O/c1-3-25-20-13-21(27-14(2)26-20)28-17-6-8-18(9-7-17)29-22(30)11-4-15-12-16(23)5-10-19(15)24/h4-13H,3H2,1-2H3,(H,29,30)(H2,25,26,27,28)/b11-4+
InChIKeyXTPRZHCDPOVZFQ-NYYWCZLTSA-N
MW409.44 g/mol
LogP4.89
Rot. Bonds7

About (E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 122324349) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID122324349
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESCCNc1cc(Nc2ccc(NC(=O)/C=C/c3cc(F)ccc3F)cc2)nc(C)n1
InChIInChI=1S/C22H21F2N5O/c1-3-25-20-13-21(27-14(2)26-20)28-17-6-8-18(9-7-17)29-22(30)11-4-15-12-16(23)5-10-19(15)24/h4-13H,3H2,1-2H3,(H,29,30)(H2,25,26,27,28)/b11-4+
InChIKeyXTPRZHCDPOVZFQ-NYYWCZLTSA-N
XLogP4.89
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-3-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122324139
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,2-dimethylpropanamide
CID 122324032
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(2-fluorophenyl)acetamide
CID 122324278
(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122351801
(E)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-(2-methylphenyl)prop-2-enamide
CID 122297804
(E)-3-(4-chlorophenyl)-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122297795
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]butanamide
CID 122324029
6-N-ethyl-4-N-(4-fluoro-3-methylphenyl)-2-methylpyrimidine-4,6-diamine
CID 80825643
(E)-3-(2,5-difluorophenyl)-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]prop-2-enamide
CID 122294740
2,4-difluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122297586
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 122324247
4-bromo-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122324436

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 122324349) is (E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is CCNc1cc(Nc2ccc(NC(=O)/C=C/c3cc(F)ccc3F)cc2)nc(C)n1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is XTPRZHCDPOVZFQ-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-3-25-20-13-21(27-14(2)26-20)28-17-6-8-18(9-7-17)29-22(30)11-4-15-12-16(23)5-10-19(15)24/h4-13H,3H2,1-2H3,(H,29,30)(H2,25,26,27,28)/b11-4+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 409.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122324349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).